Computer-aided design of conducting polymers for solar cell applications

The high cost of solar cells based on silicon, has led to an intensive research effort into photovoltaic cells based on alternative materials, including conducting polymers. Solar cells based on organic polymers are cheap to fabricate, lightweight and flexible, as well as having a less negative environmental impact, but serious disadvantages from an operational point of view include their instability towards photo-chemical degradation and their low efficiency. However, it is considered that improvements in the efficiency of polymer-based photovoltaic cells are possible and prototype devices have already shown solar energy conversions of 8-10%.

The PhD project will develop and apply state-of-the-art computational techniques to investigate the properties and performance of a series of conjugated polymers, whose structures can be tailored to tune the band-gap, optimise the charge transport properties and film morphologies, and improve the stability to enhance their efficiency and potential in organic solar cell applications. Working in partnership with experimental colleagues, the computational investigation of the effects of, for example, polymer lengths, the number and type of side-groups and other structural and electronic effects, will identify promising candidate molecules for synthesis and testing by the experimental team.

This project is part of a Royal Society Consortium grant with partners in Addis Ababa University, the Kwame Nkrumah University of Science and Technology in Ghana, and the University of Botswana. The student will be based in the School of Chemistry at Cardiff University, but will collaborate with researchers in the partner institutions and will also assist the project lead and PhD supervisor in the organisation of the consortium programme.

Academic criteria: Applicants for a studentship must have obtained, or be about to obtain, a 2:1 degree or higher in a relevant subject, such as Chemistry, Physics, Materials Science or other relevant subject.

Prior experience of computer simulations, whilst advantageous, is not required.

The deadline for applications is 17 September 2015. Start date: 1 October 2015 or as soon as possible thereafter.